Calculating the Complex Permittivity of Powdered Crystalline Materials

Solid-state density functional theory calculations including periodic boundary conditions have become well established for calculating the THz spectra of crystalline materials. Here we compare a range of DFT programs and calculation parameters including a number of van der Waals' dispersive corrections in combination with our post-processing tool, PDielec, to calculate the complex permittivity of a range of powdered crystalline materials.